(4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione

C17H19IN2O4 — CID 92838108

IUPAC(4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
SMILESCOc1cc([C@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O
InChIInChI=1S/C17H19IN2O4/c1-17(2)6-10-13(11(21)7-17)14(20-16(23)19-10)8-4-9(18)15(22)12(5-8)24-3/h4-5,14,22H,6-7H2,1-3H3,(H2,19,20,23)/t14-/m1/s1
InChIKeyNJFUTNDTTYTGEJ-CQSZACIVSA-N
MW442.25 g/mol
LogP3.00
Rot. Bonds2

About (4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione

(4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione (PubChem CID 92838108) has the molecular formula C17H19IN2O4 and a molecular weight of 442.25 g/mol. Its IUPAC name is (4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione.

Molecular Properties

Compound Name(4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
PubChem CID92838108
Molecular FormulaC17H19IN2O4
Molecular Weight442.25 g/mol
Exact Mass442.04
IUPAC Name(4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
SMILESCOc1cc([C@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O
InChIInChI=1S/C17H19IN2O4/c1-17(2)6-10-13(11(21)7-17)14(20-16(23)19-10)8-4-9(18)15(22)12(5-8)24-3/h4-5,14,22H,6-7H2,1-3H3,(H2,19,20,23)/t14-/m1/s1
InChIKeyNJFUTNDTTYTGEJ-CQSZACIVSA-N
XLogP3.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione with MolForge

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Related Compounds

(6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1010186
(6S)-2-benzoyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 94857206
(4R)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7571677
4-(4-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 4178613
(5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874254
(5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874253
5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 6484442
5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535178
(6S)-6-(4-hydroxy-3-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1081460
(5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1188229
8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135654380
4-(4-bromophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 46242825

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione?
The IUPAC name of (4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione (CID 92838108) is (4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione.
What is the SMILES notation for (4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione?
The canonical SMILES for (4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione is COc1cc([C@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O.
What is the InChIKey of (4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione?
The InChIKey is NJFUTNDTTYTGEJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19IN2O4/c1-17(2)6-10-13(11(21)7-17)14(20-16(23)19-10)8-4-9(18)15(22)12(5-8)24-3/h4-5,14,22H,6-7H2,1-3H3,(H2,19,20,23)/t14-/m1/s1.
What are the key properties of (4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione?
(4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione has a molecular weight of 442.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione is sourced from PubChem (CID 92838108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).